Marvin  09251309252D          

 31 34  0  0  0  0            999 V2000
   -3.0625    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336    2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -1.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -1.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -1.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -0.1688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2868   -0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    1.4813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0013    1.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7981    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    2.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    2.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    3.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 12  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 16  1  0  0  0  0
 22 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 20 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  6  0  0  0
 22 28  1  1  0  0  0
 23 25  1  1  0  0  0
 23 24  1  6  0  0  0
 25 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <ID>
CHEBI:75291

> <NAME>
epsilon-rhodomycinone

> <DEFINITION>
A carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:32344

> <SYNONYM>
Rhodomycinone; NSC 196524; epsilon-rhodomycinone; epsilon-Rhodomycinone; E-Rhodomycinone

> <IUPAC_NAME>
methyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <FORMULA>
C22H20O9

> <MASS>
428.38880

> <MONOISOTOPIC_MASS>
428.11073

> <CHARGE>
0

> <SMILES>
CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC

> <INCHI>
InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1

> <INCHIKEY>
PYFOXRACBORDCT-GOSXWKPOSA-N

> <CAS_REGISTRY_NUMBER>
21288-60-8

> <REAXYS_REGISTRY_NUMBER>
2194693

> <CHEMIDPLUS>
21288-60-8

> <KEGG_COMPOUND_ACCESSION>
C12425

> <METACYC_ACCESSION>
CPD-13972

> <PUBMED_CITATION>
10757705; 15480939; 15497950; 16797766; 19651502; 20045726; 3208200; 4077740; 457585; 6779008; 7425613; 7451367; 7451370; 7592454; 7773378

$$$$